# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.52732940018177*${_u_distance} variable latticeconst_converted equal 3.52732940018177*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52732940018177 Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00111699 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43887.2182781029 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43887.2182781029*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43887.2182781029 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16603.66 -16603.66 -16775.869 -16775.869 333.15 333.15 43887.218 43887.218 4191.1742 4191.1742 1000 -16420.206 -16420.206 -16600.43 -16600.43 348.6552 348.6552 44291.157 44291.157 78.104893 78.104893 Loop time of 56.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.666 hours/ns, 17.732 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.831 | 55.831 | 55.831 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.35917 | 0.35917 | 0.35917 | 0.0 | 0.64 Other | | 0.05678 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16420.206 -16420.206 -16600.43 -16600.43 348.6552 348.6552 44291.157 44291.157 78.104893 78.104893 2000 -16431.756 -16431.756 -16605.65 -16605.65 336.41035 336.41035 44329.841 44329.841 -2008.4141 -2008.4141 Loop time of 52.8058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.668 hours/ns, 18.937 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.399 | 52.399 | 52.399 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096051 | 0.096051 | 0.096051 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26642 | 0.26642 | 0.26642 | 0.0 | 0.50 Other | | 0.04473 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519642 Ave neighs/atom = 379.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16431.756 -16431.756 -16605.65 -16605.65 336.41035 336.41035 44329.841 44329.841 -2008.4141 -2008.4141 3000 -16427.871 -16427.871 -16605.149 -16605.149 342.95704 342.95704 44307.105 44307.105 -976.04576 -976.04576 Loop time of 56.3061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.829 | 55.829 | 55.829 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.21 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.31201 | 0.31201 | 0.31201 | 0.0 | 0.55 Other | | 0.04377 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51896e+06 ave 1.51896e+06 max 1.51896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518956 Ave neighs/atom = 379.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16427.871 -16427.871 -16605.149 -16605.149 342.95704 342.95704 44307.105 44307.105 -976.04576 -976.04576 4000 -16428.394 -16428.394 -16603.126 -16603.126 338.03206 338.03206 44276.191 44276.191 382.12626 382.12626 Loop time of 61.8915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.192 hours/ns, 16.157 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.385 | 61.385 | 61.385 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34608 | 0.34608 | 0.34608 | 0.0 | 0.56 Other | | 0.04339 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519340 Ave neighs/atom = 379.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16428.394 -16428.394 -16603.126 -16603.126 338.03206 338.03206 44276.191 44276.191 382.12626 382.12626 5000 -16429.119 -16429.119 -16601.998 -16601.998 334.44715 334.44715 44277.652 44277.652 313.27048 313.27048 Loop time of 54.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.043 hours/ns, 18.466 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.716 | 53.716 | 53.716 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27247 | 0.27247 | 0.27247 | 0.0 | 0.50 Other | | 0.04415 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519850 Ave neighs/atom = 379.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.648810913915, Press = -199.624050792228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16429.119 -16429.119 -16601.998 -16601.998 334.44715 334.44715 44277.652 44277.652 313.27048 313.27048 6000 -16428.376 -16428.376 -16600.674 -16600.674 333.32337 333.32337 44322.017 44322.017 -1424.2584 -1424.2584 Loop time of 60.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.754 hours/ns, 16.580 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.761 | 59.761 | 59.761 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.419 | 0.419 | 0.419 | 0.0 | 0.69 Other | | 0.03275 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519718 Ave neighs/atom = 379.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712574406721, Press = -31.191398942449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16428.376 -16428.376 -16600.674 -16600.674 333.32337 333.32337 44322.017 44322.017 -1424.2584 -1424.2584 7000 -16430.112 -16430.112 -16604.145 -16604.145 336.67813 336.67813 44325.454 44325.454 -1766.31 -1766.31 Loop time of 57.3151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.921 hours/ns, 17.447 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.772 | 56.772 | 56.772 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.36322 | 0.36322 | 0.36322 | 0.0 | 0.63 Other | | 0.03038 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519090 Ave neighs/atom = 379.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23043849763, Press = 17.7702286151049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16430.112 -16430.112 -16604.145 -16604.145 336.67813 336.67813 44325.454 44325.454 -1766.31 -1766.31 8000 -16425.239 -16425.239 -16600.458 -16600.458 338.97289 338.97289 44245.088 44245.088 1867.4516 1867.4516 Loop time of 66.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.539 hours/ns, 14.984 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.185 | 66.185 | 66.185 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 0.56 Other | | 0.0342 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519252 Ave neighs/atom = 379.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28000558288, Press = 14.0946293049457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16425.239 -16425.239 -16600.458 -16600.458 338.97289 338.97289 44245.088 44245.088 1867.4516 1867.4516 9000 -16429.345 -16429.345 -16601.085 -16601.085 332.24268 332.24268 44266.683 44266.683 863.91254 863.91254 Loop time of 55.4962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.416 hours/ns, 18.019 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.038 | 55.038 | 55.038 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30114 | 0.30114 | 0.30114 | 0.0 | 0.54 Other | | 0.04298 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52019e+06 ave 1.52019e+06 max 1.52019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520188 Ave neighs/atom = 380.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.119346910492, Press = -9.00725750680187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16429.345 -16429.345 -16601.085 -16601.085 332.24268 332.24268 44266.683 44266.683 863.91254 863.91254 10000 -16428.228 -16428.228 -16600.251 -16600.251 332.79114 332.79114 44301.507 44301.507 -515.71451 -515.71451 Loop time of 55.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.478 hours/ns, 17.947 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.257 | 55.257 | 55.257 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28862 | 0.28862 | 0.28862 | 0.0 | 0.52 Other | | 0.03063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519716 Ave neighs/atom = 379.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955243606653, Press = -5.34605545419417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16428.228 -16428.228 -16600.251 -16600.251 332.79114 332.79114 44301.507 44301.507 -515.71451 -515.71451 11000 -16430.659 -16430.659 -16602.988 -16602.988 333.38073 333.38073 44295.686 44295.686 -471.78529 -471.78529 Loop time of 70.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.583 hours/ns, 14.185 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.839 | 69.839 | 69.839 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.477 | 0.477 | 0.477 | 0.0 | 0.68 Other | | 0.03044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519476 Ave neighs/atom = 379.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.031826928407, Press = -0.488982120644879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16430.659 -16430.659 -16602.988 -16602.988 333.38073 333.38073 44295.686 44295.686 -471.78529 -471.78529 12000 -16426.205 -16426.205 -16597.567 -16597.567 331.51204 331.51204 44285.754 44285.754 296.89164 296.89164 Loop time of 54.3382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.094 hours/ns, 18.403 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.808 | 53.808 | 53.808 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 0.54 Other | | 0.04306 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519634 Ave neighs/atom = 379.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321724871413, Press = -0.426486380223151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16426.205 -16426.205 -16597.567 -16597.567 331.51204 331.51204 44285.754 44285.754 296.89164 296.89164 13000 -16429.316 -16429.316 -16601.05 -16601.05 332.23118 332.23118 44260.455 44260.455 1081.356 1081.356 Loop time of 61.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.090 hours/ns, 16.253 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.02 | 61.02 | 61.02 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34606 | 0.34606 | 0.34606 | 0.0 | 0.56 Other | | 0.0304 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519822 Ave neighs/atom = 379.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410299234329, Press = -3.10477100481162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16429.316 -16429.316 -16601.05 -16601.05 332.23118 332.23118 44260.455 44260.455 1081.356 1081.356 14000 -16429.068 -16429.068 -16601.75 -16601.75 334.06514 334.06514 44321.874 44321.874 -1448.9036 -1448.9036 Loop time of 52.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.647 hours/ns, 18.965 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.25 | 52.25 | 52.25 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096578 | 0.096578 | 0.096578 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.3376 | 0.3376 | 0.3376 | 0.0 | 0.64 Other | | 0.04329 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519886 Ave neighs/atom = 379.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473306274061, Press = -8.67341785586508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16429.068 -16429.068 -16601.75 -16601.75 334.06514 334.06514 44321.874 44321.874 -1448.9036 -1448.9036 15000 -16427.001 -16427.001 -16601.212 -16601.212 337.02342 337.02342 44360.542 44360.542 -2942.0472 -2942.0472 Loop time of 59.8609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.628 hours/ns, 16.705 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.337 | 59.337 | 59.337 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32222 | 0.32222 | 0.32222 | 0.0 | 0.54 Other | | 0.04815 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519122 Ave neighs/atom = 379.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385027182104, Press = 2.36686640170691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16427.001 -16427.001 -16601.212 -16601.212 337.02342 337.02342 44360.542 44360.542 -2942.0472 -2942.0472 16000 -16430.722 -16430.722 -16601.529 -16601.529 330.43697 330.43697 44271.178 44271.178 594.03754 594.03754 Loop time of 48.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.575 hours/ns, 20.462 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.437 | 48.437 | 48.437 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 0.53 Other | | 0.04349 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51899e+06 ave 1.51899e+06 max 1.51899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518992 Ave neighs/atom = 379.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.403438578554, Press = 3.04638478510436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16430.722 -16430.722 -16601.529 -16601.529 330.43697 330.43697 44271.178 44271.178 594.03754 594.03754 17000 -16424.568 -16424.568 -16596.049 -16596.049 331.74118 331.74118 44266.655 44266.655 1188.4955 1188.4955 Loop time of 54.7414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.206 hours/ns, 18.268 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.282 | 54.282 | 54.282 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32512 | 0.32512 | 0.32512 | 0.0 | 0.59 Other | | 0.03038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519754 Ave neighs/atom = 379.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512781425589, Press = -1.25173000131834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16424.568 -16424.568 -16596.049 -16596.049 331.74118 331.74118 44266.655 44266.655 1188.4955 1188.4955 18000 -16429.306 -16429.306 -16601.543 -16601.543 333.20288 333.20288 44287.02 44287.02 10.616064 10.616064 Loop time of 56.017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.501 | 55.501 | 55.501 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36796 | 0.36796 | 0.36796 | 0.0 | 0.66 Other | | 0.03786 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520028 Ave neighs/atom = 380.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.493650980673, Press = -2.39333901702298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16429.306 -16429.306 -16601.543 -16601.543 333.20288 333.20288 44287.02 44287.02 10.616064 10.616064 19000 -16432.159 -16432.159 -16601.211 -16601.211 327.04182 327.04182 44319.172 44319.172 -1357.0754 -1357.0754 Loop time of 55.7638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.490 hours/ns, 17.933 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.306 | 55.306 | 55.306 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29167 | 0.29167 | 0.29167 | 0.0 | 0.52 Other | | 0.03051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519584 Ave neighs/atom = 379.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.408782294319, Press = -0.506397684622813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16432.159 -16432.159 -16601.211 -16601.211 327.04182 327.04182 44319.172 44319.172 -1357.0754 -1357.0754 20000 -16428.213 -16428.213 -16601.241 -16601.241 334.73296 334.73296 44270.359 44270.359 705.64799 705.64799 Loop time of 63.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.658 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.259 | 63.259 | 63.259 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.40417 | 0.40417 | 0.40417 | 0.0 | 0.63 Other | | 0.06268 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519092 Ave neighs/atom = 379.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243264249953, Press = 4.85861333466276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16428.213 -16428.213 -16601.241 -16601.241 334.73296 334.73296 44270.359 44270.359 705.64799 705.64799 21000 -16432.584 -16432.584 -16605.38 -16605.38 334.28581 334.28581 44228.127 44228.127 2146.7089 2146.7089 Loop time of 61.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.275 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.906 | 60.906 | 60.906 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35028 | 0.35028 | 0.35028 | 0.0 | 0.57 Other | | 0.04332 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519608 Ave neighs/atom = 379.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193336032464, Press = -1.27030079683377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16432.584 -16432.584 -16605.38 -16605.38 334.28581 334.28581 44228.127 44228.127 2146.7089 2146.7089 22000 -16425.843 -16425.843 -16598.888 -16598.888 334.76698 334.76698 44294.761 44294.761 -155.99877 -155.99877 Loop time of 53.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.799 hours/ns, 18.770 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.818 | 52.818 | 52.818 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096102 | 0.096102 | 0.096102 | 0.0 | 0.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33047 | 0.33047 | 0.33047 | 0.0 | 0.62 Other | | 0.03036 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52029e+06 ave 1.52029e+06 max 1.52029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520286 Ave neighs/atom = 380.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159056253419, Press = -2.94831676522386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16425.843 -16425.843 -16598.888 -16598.888 334.76698 334.76698 44294.761 44294.761 -155.99877 -155.99877 23000 -16429.617 -16429.617 -16601.602 -16601.602 332.7171 332.7171 44311.494 44311.494 -1041.6872 -1041.6872 Loop time of 55.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.544 hours/ns, 17.871 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.415 | 55.415 | 55.415 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14479 | 0.14479 | 0.14479 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.63 Other | | 0.04469 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519474 Ave neighs/atom = 379.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165438580313, Press = -0.514764739507322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16429.617 -16429.617 -16601.602 -16601.602 332.7171 332.7171 44311.494 44311.494 -1041.6872 -1041.6872 24000 -16425.725 -16425.725 -16598.241 -16598.241 333.74503 333.74503 44288.424 44288.424 180.30153 180.30153 Loop time of 49.6247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.785 hours/ns, 20.151 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.192 | 49.192 | 49.192 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 0.59 Other | | 0.03022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519416 Ave neighs/atom = 379.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184125679669, Press = 0.590676054643599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16425.725 -16425.725 -16598.241 -16598.241 333.74503 333.74503 44288.424 44288.424 180.30153 180.30153 25000 -16426.19 -16426.19 -16601.618 -16601.618 339.37718 339.37718 44280.182 44280.182 296.98281 296.98281 Loop time of 51.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.411 hours/ns, 19.276 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.396 | 51.396 | 51.396 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32621 | 0.32621 | 0.32621 | 0.0 | 0.63 Other | | 0.04337 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519818 Ave neighs/atom = 379.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344132060173, Press = -1.00417906325363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16426.19 -16426.19 -16601.618 -16601.618 339.37718 339.37718 44280.182 44280.182 296.98281 296.98281 26000 -16426.588 -16426.588 -16602.454 -16602.454 340.22366 340.22366 44304.386 44304.386 -689.83118 -689.83118 Loop time of 47.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.305 hours/ns, 20.877 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.445 | 47.445 | 47.445 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29077 | 0.29077 | 0.29077 | 0.0 | 0.61 Other | | 0.03031 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519738 Ave neighs/atom = 379.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.336462591165, Press = -1.15850790055599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16426.588 -16426.588 -16602.454 -16602.454 340.22366 340.22366 44304.386 44304.386 -689.83118 -689.83118 27000 -16431.342 -16431.342 -16603.924 -16603.924 333.87248 333.87248 44306.624 44306.624 -943.07356 -943.07356 Loop time of 49.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.844 | 48.844 | 48.844 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.33832 | 0.33832 | 0.33832 | 0.0 | 0.69 Other | | 0.03042 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519398 Ave neighs/atom = 379.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361213488013, Press = 0.0246757681168816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16431.342 -16431.342 -16603.924 -16603.924 333.87248 333.87248 44306.624 44306.624 -943.07356 -943.07356 28000 -16426.761 -16426.761 -16600.835 -16600.835 336.75875 336.75875 44261.496 44261.496 1139.0312 1139.0312 Loop time of 49.2823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.690 hours/ns, 20.291 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.799 | 48.799 | 48.799 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095189 | 0.095189 | 0.095189 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3404 | 0.3404 | 0.3404 | 0.0 | 0.69 Other | | 0.04815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519236 Ave neighs/atom = 379.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288899218462, Press = 1.57197869836699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16426.761 -16426.761 -16600.835 -16600.835 336.75875 336.75875 44261.496 44261.496 1139.0312 1139.0312 29000 -16429.688 -16429.688 -16598.273 -16598.273 326.13929 326.13929 44236.669 44236.669 2194.3977 2194.3977 Loop time of 51.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.386 hours/ns, 19.308 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.292 | 51.292 | 51.292 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.23 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.35212 | 0.35212 | 0.35212 | 0.0 | 0.68 Other | | 0.02991 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519880 Ave neighs/atom = 379.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239619587439, Press = -1.98517923878576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16429.688 -16429.688 -16598.273 -16598.273 326.13929 326.13929 44236.669 44236.669 2194.3977 2194.3977 30000 -16421.871 -16421.871 -16596.202 -16596.202 337.25388 337.25388 44330.331 44330.331 -1351.7093 -1351.7093 Loop time of 46.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.927 hours/ns, 21.489 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.117 | 46.117 | 46.117 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094976 | 0.094976 | 0.094976 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2817 | 0.2817 | 0.2817 | 0.0 | 0.61 Other | | 0.04181 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52031e+06 ave 1.52031e+06 max 1.52031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520312 Ave neighs/atom = 380.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.261333214666, Press = -2.69643071611553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16421.871 -16421.871 -16596.202 -16596.202 337.25388 337.25388 44330.331 44330.331 -1351.7093 -1351.7093 31000 -16429.933 -16429.933 -16602.727 -16602.727 334.28121 334.28121 44308.789 44308.789 -966.06426 -966.06426 Loop time of 48.8252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.563 hours/ns, 20.481 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.406 | 48.406 | 48.406 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 0.50 Other | | 0.04319 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519152 Ave neighs/atom = 379.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44287.9446608294 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0